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CHEMDIV-ZINC02942881

 MMsINC code: MMs00895818
Type: Ionized
Formula: C23H27N4O4+
SMILES:   O1CC[NH+](CC1)CCNC(=O)C1=NN(C(=O)c2c1cccc2)c1ccc(OCC)cc1
InChI:   InChI=1/C23H26N4O4/c1-2-31-18-9-7-17(8-10-18)27-23(29)20-6-4-3-5-19(20)21(25-27)22(28)24-11-12-26-13-15-30-16-14-26/h3-10H,2,11-16H2,1H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.493 g/mol  logS: -4.62446  SlogP: 0.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376949  Sterimol/B1: 2.54597  Sterimol/B2: 3.48171  Sterimol/B3: 3.72233
  Sterimol/B4: 13.6319  Sterimol/L: 17.8787 
 
 Surface and Volume Properties
  Accessible surface: 730.344  Positive charged surface: 523.661  Negative charged surface: 206.683  Volume: 409.125
  Hydrophobic surface: 587.761  Hydrophilic surface: 142.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00895817
CHEMDIV-ZINC02942881